2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate

C16H8Cl4N4O4S2 — CID 163670815

IUPAC2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc2cc(Cl)sc12.O=C(O)c1nc(Cl)nc2cc(Cl)sc12
InChIInChI=1S/C9H6Cl2N2O2S.C7H2Cl2N2O2S/c1-2-15-8(14)6-7-4(3-5(10)16-7)12-9(11)13-6;8-3-1-2-5(14-3)4(6(12)13)11-7(9)10-2/h3H,2H2,1H3;1H,(H,12,13)
InChIKeyJCJDFTAOULYZII-UHFFFAOYSA-N
MW526.21 g/mol
LogP5.87
Rot. Bonds3

About 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate

2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 163670815) has the molecular formula C16H8Cl4N4O4S2 and a molecular weight of 526.21 g/mol. Its IUPAC name is 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID163670815
Molecular FormulaC16H8Cl4N4O4S2
Molecular Weight526.21 g/mol
Exact Mass523.87
IUPAC Name2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc2cc(Cl)sc12.O=C(O)c1nc(Cl)nc2cc(Cl)sc12
InChIInChI=1S/C9H6Cl2N2O2S.C7H2Cl2N2O2S/c1-2-15-8(14)6-7-4(3-5(10)16-7)12-9(11)13-6;8-3-1-2-5(14-3)4(6(12)13)11-7(9)10-2/h3H,2H2,1H3;1H,(H,12,13)
InChIKeyJCJDFTAOULYZII-UHFFFAOYSA-N
XLogP5.87
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.21
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Lithium;2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate;hydroxide
CID 163703287
2-Chloro-4-(1-ethoxyethenyl)-6-(trifluoromethyl)thieno[3,2-d]pyrimidine;ethyl 2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate
CID 163783217
Ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 59590526
Ethyl 2-chloro-6-methyl-thieno[3,2-d]pyrimidine-4-carboxylate
CID 137524994
Tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 137538659
2,6-Dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137539033
Ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 137539676
2-Chloro-4-(1-ethoxyethenyl)thieno[3,2-d]pyrimidine;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
CID 157863062
6-Amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;ethyl 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylate
CID 158259868
4-Chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 159530026
Butyl thieno[3,2-d]pyrimidine-4-carboxylate;4-chlorothieno[3,2-d]pyrimidine;thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 160431982
4-Chlorothieno[3,2-d]pyrimidine;methyl thieno[3,2-d]pyrimidine-4-carboxylate;thieno[3,2-d]pyrimidine-4-carboxylic acid;1-thieno[3,2-d]pyrimidin-4-ylethanone
CID 160546629

Frequently Asked Questions

What is the IUPAC name of 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate (CID 163670815) is 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(Cl)nc2cc(Cl)sc12.O=C(O)c1nc(Cl)nc2cc(Cl)sc12.
What is the InChIKey of 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is JCJDFTAOULYZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O2S.C7H2Cl2N2O2S/c1-2-15-8(14)6-7-4(3-5(10)16-7)12-9(11)13-6;8-3-1-2-5(14-3)4(6(12)13)11-7(9)10-2/h3H,2H2,1H3;1H,(H,12,13).
What are the key properties of 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate?
2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 526.21 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;ethyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 163670815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).